GENERAL INFO
| Title: | pyriminobac-methyl_Z_CONF71_gas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/429324 |
| Program: | Orca 5.0.2 - RELEASE |
| Author: | Pulgar Rubio, Antonio |
| Formula: | C17H19N3O6 |
| Calculation type: | Single point |
| Method: | DFT ( wb97x-d3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| O1 | C12 | 1.369003 |
| O1 | C19 | 1.342230 |
| O2 | C17 | 1.329943 |
| O2 | C23 | 1.421075 |
| O3 | C17 | 1.199830 |
| O4 | C24 | 1.408115 |
| O4 | N7 | 1.361292 |
| O5 | C25 | 1.418185 |
| O5 | C20 | 1.324350 |
| O6 | C26 | 1.417932 |
| O6 | C21 | 1.324646 |
| N7 | C14 | 1.272013 |
| N8 | C19 | 1.312998 |
| N8 | C20 | 1.323560 |
| N9 | C21 | 1.324713 |
| N9 | C19 | 1.312697 |
| C10 | C13 | 1.391049 |
| C10 | C14 | 1.481752 |
| C10 | C11 | 1.400882 |
| C11 | C17 | 1.490464 |
| C11 | C12 | 1.390572 |
| C12 | C15 | 1.383075 |
| C13 | H27 | 1.080732 |
| C13 | C16 | 1.384530 |
| C14 | C18 | 1.500352 |
| C15 | H28 | 1.081621 |
| C15 | C16 | 1.382860 |
| C16 | H29 | 1.081801 |
| C18 | H31 | 1.087660 |
| C18 | H30 | 1.091572 |
| C18 | H32 | 1.089964 |
| C20 | C22 | 1.390000 |
| C21 | C22 | 1.386774 |
| C22 | H33 | 1.079043 |
| C23 | H34 | 1.090668 |
| C23 | H35 | 1.090027 |
| C23 | H36 | 1.086218 |
| C24 | H38 | 1.092537 |
| C24 | H39 | 1.088671 |
| C24 | H37 | 1.092856 |
| C25 | H40 | 1.090455 |
| C25 | H41 | 1.090231 |
| C25 | H42 | 1.087134 |
| C26 | H43 | 1.090468 |
| C26 | H44 | 1.086983 |
| C26 | H45 | 1.090410 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1274.91777722 | Eh |
| Nuclear Repulsion | 2417.31119054 | Eh |
| Electronic Energy | -3692.22896776 | Eh |
| One Electron Energy | -6545.34652649 | Eh |
| Two Electron Energy | 2853.11755872 | Eh |
| Potential Energy | -2544.75664363 | Eh |
| Kinetic Energy | 1269.83886642 | Eh |
| Virial Ratio | 2.00399965 | |
| Dispersion correction | -0.021621364 | Eh |
Population analysis
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | -14.74898 | 13.83274 | -0.91624 |
| y | 1.21386 | -1.36790 | -0.15404 |
| z | -2.89617 | 2.99037 | 0.09420 |
| μ [Debye] | 2.37368 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1274.91777722 | Eh |
| Final Single Point Energy | -1274.93939858 | |
| Nuclear Repulsion | 2417.31119054 | Eh |
| Dispersion correction | -0.021621364 | Eh |
Report data
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